3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

C8H6F3NO3S — CID 76963351

IUPAC3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCS(=O)c1cc(C(F)(F)F)cnc1C(=O)O
InChIInChI=1S/C8H6F3NO3S/c1-16(15)5-2-4(8(9,10)11)3-12-6(5)7(13)14/h2-3H,1H3,(H,13,14)
InChIKeyRQFCURAIFZONFT-UHFFFAOYSA-N
MW253.20 g/mol
LogP1.54
Rot. Bonds2

About 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 76963351) has the molecular formula C8H6F3NO3S and a molecular weight of 253.20 g/mol. Its IUPAC name is 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID76963351
Molecular FormulaC8H6F3NO3S
Molecular Weight253.20 g/mol
Exact Mass253.00
IUPAC Name3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCS(=O)c1cc(C(F)(F)F)cnc1C(=O)O
InChIInChI=1S/C8H6F3NO3S/c1-16(15)5-2-4(8(9,10)11)3-12-6(5)7(13)14/h2-3H,1H3,(H,13,14)
InChIKeyRQFCURAIFZONFT-UHFFFAOYSA-N
XLogP1.54
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid (CID 76963351) is 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid is CS(=O)c1cc(C(F)(F)F)cnc1C(=O)O.
What is the InChIKey of 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is RQFCURAIFZONFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3S/c1-16(15)5-2-4(8(9,10)11)3-12-6(5)7(13)14/h2-3H,1H3,(H,13,14).
What are the key properties of 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid?
3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 253.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-5-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 76963351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).